CALCULATIONS OF RATE COEFFICIENTS FOR THE CHEMICALLY ACTIVATED REACTIONS OF ACETYLENE WITH VINYLIC AND AROMATIC RADICALS

Semiempirical quantum mechanical AM1 calculations were performed for the chemically activated reactions of acetylene with vinyl, 1-buten-3-yn-1-yl, 1,3-butadien-1-yl, phenyl, 1-ethynylphenyl, 2-naphthyl, and 4-phenanthryl radicals. The reaction rate coefficients were then calculated on the Rice-Ramsperger-Kassel-Marcus (RRKM) level of theory, using the AM1 molecular parameters corrected to reproduce available experimental data. The results obtained support the hypothesis that reactions of multiring aromatic species are in principle similar to those of benzene and phenyl. The calculated rate coefficients are tabulated for the conditions of interest to combustion modeling.